Information card for entry 4000816

Structure parameters

• Common name: ea007
• Chemical name: ea007
• Formula: C74 H78 N2 O4 S8
• Calculated formula: C74 H78 N2 O4 S8
• SMILES: CCCC[C@H](CN1C(=O)c2cc(c3ccc(s3)c3ccc(s3)c3ccc(s3)c3ccc(s3)CCCCCC)c3c4c2c(C1=O)c(cc4C(=O)N(C3=O)C[C@H](CCCC)CC)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)CCCCCC)CC
• Title of publication: Design of New Electron Acceptor Materials for Organic Photovoltaics: Synthesis, Electron Transport, Photophysics, and Photovoltaic Properties of Oligothiophene-Functionalized Naphthalene Diimides
• Authors of publication: Ahmed, Eilaf; Ren, Guoqiang; Kim, Felix S.; Hollenbeck, Emily C.; Jenekhe, Samson A.
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 20
• Pages of publication: 4563
• a: 20.041 ± 0.003 Å
• b: 16.808 ± 0.003 Å
• c: 9.9175 ± 0.0013 Å
• α: 90°
• β: 100.606 ± 0.005°
• γ: 90°
• Cell volume: 3283.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2102
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2407
• Weighted residual factors for all reflections included in the refinement: 0.3197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No